- InChI
- InChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
- InChI Key
- CBYAZOKPJYBCHE-UHFFFAOYSA-N
- Formula
- C6H4INO2
- SMILES
- O=[N+]([O-])c1cccc(I)c1
- Molecular Weight1
- 249.01
- CAS
- 645-00-1
- Other Names
-
- 1-iodo-3-nitrobenzene
- 3-iodo-1-nitrobenzene
- 3-iodonitrobenzene
- 3-nitroiodobenzene
- 3-nitrophenyl iodide
- m-iodonitrobenzene
- m-nitroiodobenzene
- m-nitrophenyl iodide
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 141.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.44 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.41 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.199 | Crippen Calculated Property | |
| McVol | 114.880 | ml/mol | McGowan Calculated Property |
| Tboil | 553.20 | K | NIST |
| Tfus | 351.98 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [214.25; 253.99] | J/mol×K | [613.32; 902.66] | 
|
| Cp,gas | 214.25 | J/mol×K | 613.32 | Joback Calculated Property |
| Cp,gas | 222.78 | J/mol×K | 661.54 | Joback Calculated Property |
| Cp,gas | 230.44 | J/mol×K | 709.77 | Joback Calculated Property |
| Cp,gas | 237.31 | J/mol×K | 757.99 | Joback Calculated Property |
| Cp,gas | 243.47 | J/mol×K | 806.21 | Joback Calculated Property |
| Cp,gas | 249.00 | J/mol×K | 854.43 | Joback Calculated Property |
| Cp,gas | 253.99 | J/mol×K | 902.66 | Joback Calculated Property |
| ΔsubH | [83.00; 83.20] | kJ/mol | [300.50; 351.00] |
|
| ΔsubH | 83.20 ± 1.20 | kJ/mol | 300.50 | NIST |
| ΔsubH | 83.00 ± 2.00 | kJ/mol | 351.00 | NIST |
| ΔvapH | 89.40 | kJ/mol | 298.15 | Experimental and computational study of the thermochemistry of the three iodonitrobenzene isomers |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 426.20 | K | 1.90 | NIST |
Similar Compounds
Find more compounds similar to Benzene, 1-iodo-3-nitro-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Experimental and computational study of the thermochemistry of the three iodonitrobenzene isomers
- Joback Method
- McGowan Method
- NIST Webbook
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